N-[(3R,4S)-4-cyclopropyl-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide

• ChemBase编号: 553476
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: c1(c(n(nc1)C)C)CN1C[C@@H]([C@@H](NC(=O)CC(F)(F)F)C1)C1CC1
• Canonical SMILES: O=C(CC(F)(F)F)N[C@H]1CN(C[C@@H]1C1CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C16H23F3N4O/c1-10-12(6-20-22(10)2)7-23-8-13(11-3-4-11)14(9-23)21-15(24)5-16(17,18)19/h6,11,13-14H,3-5,7-9H2,1-2H3,(H,21,24)/t13-,14+/m1/s1
• InChIKey: QXRNEHZOOOMVCH-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-yl]-3,3,3-trifluoropropanamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-3,3,3-trifluoropropanamide

理论计算性质

JChem

• Acid pKa: 10.939922
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4047458
• LogD (pH = 7.4): 0.3487931
• Log P: 1.3242769
• 摩尔折射率: 95.9372 cm^3
• 极化性: 31.516277 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.74
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6